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ENAMINE-ZINC05416096

 MMsINC code: MMs01610564
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=[N+]([O-])c1cc(NN=C(CC(C)C)CC(C)C)ccc1
InChI:   InChI=1/C15H23N3O2/c1-11(2)8-14(9-12(3)4)17-16-13-6-5-7-15(10-13)18(19)20/h5-7,10-12,16H,8-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -4.80718  SlogP: 4.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102443  Sterimol/B1: 2.14223  Sterimol/B2: 3.70352  Sterimol/B3: 5.43295
  Sterimol/B4: 7.29539  Sterimol/L: 15.1328 
 
 Surface and Volume Properties
  Accessible surface: 549.881  Positive charged surface: 322.082  Negative charged surface: 227.799  Volume: 286.5
  Hydrophobic surface: 385.359  Hydrophilic surface: 164.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.